[gmx-users] access to gmx
jalemkul at vt.edu
Tue Mar 4 22:55:38 CET 2014
On 3/4/14, 4:32 PM, Mostafa Javaheri wrote:
> Dear gmx users
> I installed fftw and gromacs 4.5.3 version under home directory (both
> double-precision), after installation I tried the following commands
> but none of them could introduce gromacs to the bash shell:
> 1.make links
> 2.source /home/WeNMR/ProgramFiles/gromacs/bin/<GMXRC, GMXRC.bash or GMXRC.*>
> 3.export PATH=$PATH:/home/WeNMR/ProgramFiles/gromacs/bin in basrc
> To be assure of correct instaIlation, I run one of the programs e.g.
> pdb2gmx by the following command in
> /home/WeNMR/ProgramFiles/gromacs/bin directory:
Well, if this is what you typed, then I can see why it failed - typos will get
you every time. If you did something else in the terminal and typed something
else here, it's really impossible to know what's going on. Copy and paste from
your terminal directly, and include any actual error messages. Proper sourcing
of GMXRC should take care of this, as should appending to your PATH. Since
neither worked, it's really hard to tell what's going on.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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